sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide

C38H65N10NaO13S2Si2 — CID 158447776

IUPACsodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
SMILESC.COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)ncnc21.[Na+].[OH-]
InChIInChI=1S/C19H31N5O6SSi.C18H29N5O6SSi.CH4.Na.H2O/c1-29-19(26)16-15-17(22-13-8-12(9-14(13)25)31(2,27)28)20-10-21-18(15)24(23-16)11-30-6-7-32(3,4)5;1-30(27,28)11-7-12(13(24)8-11)21-16-14-15(18(25)26)22-23(17(14)20-9-19-16)10-29-5-6-31(2,3)4;;;/h10,12-14,25H,6-9,11H2,1-5H3,(H,20,21,22);9,11-13,24H,5-8,10H2,1-4H3,(H,25,26)(H,19,20,21);1H4;;1H2/q;;;+1;/p-1/t12-,13?,14-;11-,12?,13-;;;/m11.../s1
InChIKeyHDPFRIGBXAJWNL-GSEIUFDCSA-M
MW1013.29 g/mol
LogP-0.08
Rot. Bonds18

About sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide

sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide (PubChem CID 158447776) has the molecular formula C38H65N10NaO13S2Si2 and a molecular weight of 1013.29 g/mol. Its IUPAC name is sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
PubChem CID158447776
Molecular FormulaC38H65N10NaO13S2Si2
Molecular Weight1013.29 g/mol
Exact Mass1012.36
IUPAC Namesodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
SMILESC.COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)ncnc21.[Na+].[OH-]
InChIInChI=1S/C19H31N5O6SSi.C18H29N5O6SSi.CH4.Na.H2O/c1-29-19(26)16-15-17(22-13-8-12(9-14(13)25)31(2,27)28)20-10-21-18(15)24(23-16)11-30-6-7-32(3,4)5;1-30(27,28)11-7-12(13(24)8-11)21-16-14-15(18(25)26)22-23(17(14)20-9-19-16)10-29-5-6-31(2,3)4;;;/h10,12-14,25H,6-9,11H2,1-5H3,(H,20,21,22);9,11-13,24H,5-8,10H2,1-4H3,(H,25,26)(H,19,20,21);1H4;;1H2/q;;;+1;/p-1/t12-,13?,14-;11-,12?,13-;;;/m11.../s1
InChIKeyHDPFRIGBXAJWNL-GSEIUFDCSA-M
XLogP-0.08
TPSA332.06 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide with MolForge

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Related Compounds

4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140776905
methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 140776908
methyl 4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 154519224
4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 154520511
methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol
CID 157708139
sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
CID 157796297
sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
CID 158324914
methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol
CID 159946390
methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol
CID 160614522
sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
CID 160657656
sodium;2-[(3-bromo-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane;deuterio(fluoro)methane;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-amino-4-methylsulfonylcyclopentan-1-ol;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol;hydroxide
CID 161467867
methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol
CID 162179456

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide?
The IUPAC name of sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide (CID 158447776) is sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide?
The canonical SMILES for sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide is C.COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)ncnc21.[Na+].[OH-].
What is the InChIKey of sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide?
The InChIKey is HDPFRIGBXAJWNL-GSEIUFDCSA-M. The full InChI is InChI=1S/C19H31N5O6SSi.C18H29N5O6SSi.CH4.Na.H2O/c1-29-19(26)16-15-17(22-13-8-12(9-14(13)25)31(2,27)28)20-10-21-18(15)24(23-16)11-30-6-7-32(3,4)5;1-30(27,28)11-7-12(13(24)8-11)21-16-14-15(18(25)26)22-23(17(14)20-9-19-16)10-29-5-6-31(2,3)4;;;/h10,12-14,25H,6-9,11H2,1-5H3,(H,20,21,22);9,11-13,24H,5-8,10H2,1-4H3,(H,25,26)(H,19,20,21);1H4;;1H2/q;;;+1;/p-1/t12-,13?,14-;11-,12?,13-;;;/m11.../s1.
What are the key properties of sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide?
sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide has a molecular weight of 1013.29 g/mol, XLogP of -0.08, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide is sourced from PubChem (CID 158447776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).